4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine

C17H23NO — CID 134366964

IUPAC4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine
SMILESC#CCN1CCC(CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C17H23NO/c1-3-12-18-13-10-16(11-14-18)5-4-15-6-8-17(19-2)9-7-15/h1,6-9,16H,4-5,10-14H2,2H3
InChIKeyTUPVPQRKFZRIDJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.97
Rot. Bonds5

About 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine

4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine (PubChem CID 134366964) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine
PubChem CID134366964
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine
SMILESC#CCN1CCC(CCc2ccc(OC)cc2)CC1
InChIInChI=1S/C17H23NO/c1-3-12-18-13-10-16(11-14-18)5-4-15-6-8-17(19-2)9-7-15/h1,6-9,16H,4-5,10-14H2,2H3
InChIKeyTUPVPQRKFZRIDJ-UHFFFAOYSA-N
XLogP2.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine (CID 134366964) is 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine is C#CCN1CCC(CCc2ccc(OC)cc2)CC1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine?
The InChIKey is TUPVPQRKFZRIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-12-18-13-10-16(11-14-18)5-4-15-6-8-17(19-2)9-7-15/h1,6-9,16H,4-5,10-14H2,2H3.
What are the key properties of 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine?
4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine has a molecular weight of 257.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethyl]-1-prop-2-ynylpiperidine is sourced from PubChem (CID 134366964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).